2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid

C14H17BrClNO4 — CID 79262007

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO4/c1-14(2,3)17(7-13(19)20)12(18)8-21-11-5-4-9(15)6-10(11)16/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeySMWOHNUZGORKHJ-UHFFFAOYSA-N
MW378.65 g/mol
LogP3.19
Rot. Bonds5

About 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid (PubChem CID 79262007) has the molecular formula C14H17BrClNO4 and a molecular weight of 378.65 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
PubChem CID79262007
Molecular FormulaC14H17BrClNO4
Molecular Weight378.65 g/mol
Exact Mass377.00
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO4/c1-14(2,3)17(7-13(19)20)12(18)8-21-11-5-4-9(15)6-10(11)16/h4-6H,7-8H2,1-3H3,(H,19,20)
InChIKeySMWOHNUZGORKHJ-UHFFFAOYSA-N
XLogP3.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.65
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-amino-2-oxoethyl)-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]acetic acid
CID 107433623
2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
2-[tert-butyl-[2-(2,5-dimethylphenoxy)acetyl]amino]acetic acid
CID 79265320
2-(4-bromo-2-chlorophenoxy)-N-(2-cyanopropan-2-yl)-N-methylacetamide
CID 9289889
2-[tert-butyl-[2-(4-chlorophenoxy)acetyl]amino]acetic acid
CID 79266477
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602
N-benzyl-N-tert-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 3303263
N-benzyl-N-[2-[benzyl-[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethyl]-2-(4-bromo-2-chlorophenoxy)acetamide
CID 4667979
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
3-[tert-butyl-[2-(2-chlorophenoxy)acetyl]amino]propanoic acid
CID 60826050
[1-(4-bromo-2-chlorophenoxy)-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 146190517
2-[carboxymethyl-[2-(2,4-dichlorophenoxy)acetyl]amino]acetic acid
CID 63645389

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid (CID 79262007) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid?
The InChIKey is SMWOHNUZGORKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4/c1-14(2,3)17(7-13(19)20)12(18)8-21-11-5-4-9(15)6-10(11)16/h4-6H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid has a molecular weight of 378.65 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-tert-butylamino]acetic acid is sourced from PubChem (CID 79262007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).